(6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H19N3O8S — CID 154425796

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1ccco1
InChIInChI=1S/C18H19N3O8S/c1-3-29-20-12(11-5-4-6-27-11)15(23)19-13-16(24)21-14(18(25)26)10(7-28-9(2)22)8-30-17(13)21/h4-6,13,17H,3,7-8H2,1-2H3,(H,19,23)(H,25,26)/t13-,17-/m1/s1
InChIKeyPFGXKKXYMYZOMK-CXAGYDPISA-N
MW437.43 g/mol
LogP0.32
Rot. Bonds8

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154425796) has the molecular formula C18H19N3O8S and a molecular weight of 437.43 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID154425796
Molecular FormulaC18H19N3O8S
Molecular Weight437.43 g/mol
Exact Mass437.09
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1ccco1
InChIInChI=1S/C18H19N3O8S/c1-3-29-20-12(11-5-4-6-27-11)15(23)19-13-16(24)21-14(18(25)26)10(7-28-9(2)22)8-30-17(13)21/h4-6,13,17H,3,7-8H2,1-2H3,(H,19,23)(H,25,26)/t13-,17-/m1/s1
InChIKeyPFGXKKXYMYZOMK-CXAGYDPISA-N
XLogP0.32
TPSA147.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethyl acetate
CID 174844310
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[4-(methoxyamino)-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54454622
tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride
CID 173122694
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[2-methyl-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54183791
benzoic acid;(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 175586786
(6R,7R)-3-(tert-butylcarbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54276326
(6S,7R)-3-(acetyloxymethyl)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54198454
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-ethoxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88794796
(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12784189
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(1-carboxycyclobutyl)oxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22800321
(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56842860
(6R,7R)-3-(acetyloxymethyl)-7-[(2-butoxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154411402

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154425796) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1ccco1.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is PFGXKKXYMYZOMK-CXAGYDPISA-N. The full InChI is InChI=1S/C18H19N3O8S/c1-3-29-20-12(11-5-4-6-27-11)15(23)19-13-16(24)21-14(18(25)26)10(7-28-9(2)22)8-30-17(13)21/h4-6,13,17H,3,7-8H2,1-2H3,(H,19,23)(H,25,26)/t13-,17-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 437.43 g/mol, XLogP of 0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154425796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).